Structure of PDB 3dl6 Chain A Binding Site BS02

Receptor Information

>3dl6 Chain A (length=505) Species: 237895 (Cryptosporidium hominis)

EKNVSIVVAASVLSSGIGINGQLPWSISEDLKFFSKITNNKCDSNKKNAL
IMGRKTWDSIGRRPLKNRIIVVISSSLPQDEADPNVVVFRNLEDSIENLM
NDDSIENIFVCGGESIYRDALKDNFVDRIYLTRVALEDIEFDTYFPEIPE
TFLPVYMSQTFCTKNISYDFMIFEKQLKSIDDTVDLLGEIFGIRKMGNRH
KFPKEEIYNTPSIRFGREHYEFQYLDLLSRVLENGAYRENRTGISTYSIF
GQMMRFDMRESFPLLTTKKVFIRGIFEELIWFIKGDTNGNHLIEKKVYIW
SGNGSKEYLERIGLGHREENDLGPIYGFQWRHYNGEYKTMHDDYTGVGVD
QLAKLIETLKNNPKDRRHILTAWNPSALSQMALPPCHVLSQYYVTNDNCL
SCNLYQRSCDLGLGSPFNIASYAILTMMLAQVCGYEPGELAIFIGDAHIY
ENHLTQLKEQLSRTPRPFPQLKFKRKVENIEDFKWEDIELIGYYPYPTIK
MDMAV

Ligand information

• Ligand ID: DHF
• InChI: InChI=1S/C19H21N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,12,21H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t12-/m0/s1
• InChIKey: OZRNSSUDZOLUSN-LBPRGKRZSA-N
• SMILES:
  CACTVS 3.341: NC1=NC(=O)C2=C(NCC(=N2)CNc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)N1
  ACDLabs 10.04: O=C(O)C(NC(=O)c1ccc(cc1)NCC2=NC=3C(=O)N=C(NC=3NC2)N)CCC(=O)O
  OpenEye OEToolkits 1.5.0: c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=NC3=C(NC2)NC(=NC3=O)N
  OpenEye OEToolkits 1.5.0: c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=NC3=C(NC2)NC(=NC3=O)N
  CACTVS 3.341: NC1=NC(=O)C2=C(NCC(=N2)CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N1
• Formula: C19 H21 N7 O6
• Name: DIHYDROFOLIC ACID
• ChEMBL: CHEMBL46294
• DrugBank: DB02015
• ZINC: ZINC000004228265
• PDB chain: 3dl6 Chain A Residue 605

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3dl6 Explaining an unusually fast parasitic enzyme: folate tail-binding residues dictate substrate positioning and catalysis in Cryptosporidium hominis thymidylate synthase.
• Resolution: 3.25 Å
• Binding residue (original residue number in PDB): V10 D32 L33 F36 S37 I62 L67 R70 C113
• Binding residue (residue number reindexed from 1): V8 D30 L31 F34 S35 I60 L65 R68 C111
• Annotation score: 4

Gene Ontology

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UnboundLocalError

Python 3.6.8: /usr/bin/python3 Mon Nov 25 23:43:15 2024

A problem occurred in a Python script. Here is the sequence of function calls leading up to the error, in the order they occurred.

 /var/www/html/BioLiP/pdb.cgi in <module>()

   1435     title=pdb2title(pdbid)

   1436     if bs.startswith("BS"):

=> 1437         pubmed,uniprot=display_interaction(pdbid,asym_id,bs,title)

   1438     else:

   1439         if lig3:

pubmed = '', uniprot = '', display_interaction = <function display_interaction>, pdbid = '3dl6', asym_id = 'A', bs = 'BS02', title = 'Explaining an unusually fast parasitic enzyme: f...in Cryptosporidium hominis thymidylate synthase. '

 /var/www/html/BioLiP/pdb.cgi in display_interaction(pdbid='3dl6', asym_id='A', bs='BS02', title='Explaining an unusually fast parasitic enzyme: f...in Cryptosporidium hominis thymidylate synthase. ')

   1295         display_ec(ec,csaOrig,csaRenu)

   1296     if go:

=> 1297         display_go(go,uniprot,pdbid,asym_id)

   1298     return pubmed,uniprot

   1299 

global display_go = <function display_go>, go = '0004146,0004799,0006231,0006730,0016741,0046654', uniprot = '', pdbid = '3dl6', asym_id = 'A'

 /var/www/html/BioLiP/pdb.cgi in display_go(go='0004146,0004799,0006231,0006730,0016741,0046654', uniprot='', pdbid='3dl6', asym_id='A')

    480         '''.replace("$namespace_link",namespace_link

    481           ).replace("$namespace",namespace

=>  482           ).replace("$uniprot",u

    483         ))

    484         for l,(term,name) in enumerate(go2aspect[Aspect]):

u undefined

UnboundLocalError: local variable 'u' referenced before assignment
      args = ("local variable 'u' referenced before assignment",)
      with_traceback = <built-in method with_traceback of UnboundLocalError object>